Estimate forcefield parameters using MATCH and then run a MM calculation with CP2K.


>>> from qmflows import Settings
>>> from qmflows.templates import geometry
>>> from qmflows.packages import Result
>>> from scm.plams import Molecule

>>> from import multi_ligand_job

>>> mol = Molecule(...)
>>> psf = str(...)

# Example input settings for a geometry optimization
>>> settings = Settings()
>>> settings.specific.cp2k += geometry.specific.cp2k_mm
>>> settings.charge = {
...     'param': 'charge',
...     'Cd': 2,
...     'Se': -2
... }
>>> settings.lennard_jones = {
...     'param': ('epsilon', 'sigma'),
...     'unit': ('kcalmol', 'angstrom'),
...     'Cd Cd': (1, 1),
...     'Se Se': (2, 2),
...     'Se Se': (3, 3)
... }

>>> results: Result = multi_ligand_job(mol, psf, settings)
param mol:

The input molecule.

type mol:


param psf:

A PSFContainer or path to a .psf file.

type psf:

PSFContainer or path-like

param settings:

The QMFlows-style CP2K input settings.

type settings:


param path:

The path to the PLAMS working directory.

type path:

path-like, optional

param folder:

The name of the PLAMS working directory.

type folder:

path-like, optional

param **kwargs:

Further keyword arguments for qmflows.cp2k_mm().

type **kwargs:



The results of the CP2KMM calculation.



See also

Generate a PSFContainer instance for qd with multiple different ligands.


An instance of CP2KMM; used for running classical forcefield calculations with CP2K.


MATCH: An atom-typing toolset for molecular mechanics force fields, J.D. Yesselman, D.J. Price, J.L. Knight and C.L. Brooks III, J. Comput. Chem., 2011.